benzyl 2-[[2,6-dichloro-4-(3-phenylazetidine-1-carbonyl)benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate

C37H34Cl2N4O5 — CID 167265945

About benzyl 2-[[2,6-dichloro-4-(3-phenylazetidine-1-carbonyl)benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate

benzyl 2-[[2,6-dichloro-4-(3-phenylazetidine-1-carbonyl)benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate (PubChem CID 167265945) has the molecular formula C37H34Cl2N4O5 and a molecular weight of 685.61 g/mol. Its IUPAC name is benzyl 2-[[2,6-dichloro-4-(3-phenylazetidine-1-carbonyl)benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate.

Molecular Properties

• Compound Name: benzyl 2-[[2,6-dichloro-4-(3-phenylazetidine-1-carbonyl)benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate
• PubChem CID: 167265945
• Molecular Formula: C37H34Cl2N4O5
• Molecular Weight: 685.61 g/mol
• Exact Mass: 684.19
• IUPAC Name: benzyl 2-[[2,6-dichloro-4-(3-phenylazetidine-1-carbonyl)benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate
• SMILES: O=C(NCC(NC(=O)c1c(Cl)cc(C(=O)N2CC(c3ccccc3)C2)cc1Cl)C(=O)OCc1ccccc1)N[C@@H]1CCc2ccccc21
• InChI: InChI=1S/C37H34Cl2N4O5/c38-29-17-26(35(45)43-20-27(21-43)24-11-5-2-6-12-24)18-30(39)33(29)34(44)41-32(36(46)48-22-23-9-3-1-4-10-23)19-40-37(47)42-31-16-15-25-13-7-8-14-28(25)31/h1-14,17-18,27,31-32H,15-16,19-22H2,(H,41,44)(H2,40,42,47)/t31-,32?/m1/s1
• InChIKey: YAGODNRRUJPZHM-XGDNGBMYSA-N
• XLogP: 6.06
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.61
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2,6-dichloro-4-(3-phenylazetidine-1-carbonyl)benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate?

The IUPAC name of benzyl 2-[[2,6-dichloro-4-(3-phenylazetidine-1-carbonyl)benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate (CID 167265945) is benzyl 2-[[2,6-dichloro-4-(3-phenylazetidine-1-carbonyl)benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate.

What is the SMILES notation for benzyl 2-[[2,6-dichloro-4-(3-phenylazetidine-1-carbonyl)benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate?

The canonical SMILES for benzyl 2-[[2,6-dichloro-4-(3-phenylazetidine-1-carbonyl)benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate is O=C(NCC(NC(=O)c1c(Cl)cc(C(=O)N2CC(c3ccccc3)C2)cc1Cl)C(=O)OCc1ccccc1)N[C@@H]1CCc2ccccc21.

What is the InChIKey of benzyl 2-[[2,6-dichloro-4-(3-phenylazetidine-1-carbonyl)benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate?

The InChIKey is YAGODNRRUJPZHM-XGDNGBMYSA-N. The full InChI is InChI=1S/C37H34Cl2N4O5/c38-29-17-26(35(45)43-20-27(21-43)24-11-5-2-6-12-24)18-30(39)33(29)34(44)41-32(36(46)48-22-23-9-3-1-4-10-23)19-40-37(47)42-31-16-15-25-13-7-8-14-28(25)31/h1-14,17-18,27,31-32H,15-16,19-22H2,(H,41,44)(H2,40,42,47)/t31-,32?/m1/s1.

What are the key properties of benzyl 2-[[2,6-dichloro-4-(3-phenylazetidine-1-carbonyl)benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate?

benzyl 2-[[2,6-dichloro-4-(3-phenylazetidine-1-carbonyl)benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate has a molecular weight of 685.61 g/mol, XLogP of 6.06, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[2,6-dichloro-4-(3-phenylazetidine-1-carbonyl)benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate is sourced from PubChem (CID 167265945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).